1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione

C25H27N3O4 — CID 45107976

About 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione

1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione (PubChem CID 45107976) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
• PubChem CID: 45107976
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
• SMILES: O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O4/c29-22-15-18-27(24(31)26-22)16-8-14-23(30)28-17-7-13-21(28)25(32,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,15,18,21,32H,7-8,13-14,16-17H2,(H,26,29,31)/t21-/m0/s1
• InChIKey: ZBQTYWZUWNJULN-NRFANRHFSA-N
• XLogP: 2.24
• TPSA: 95.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione (CID 45107976) is 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione is O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?

The InChIKey is ZBQTYWZUWNJULN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-22-15-18-27(24(31)26-22)16-8-14-23(30)28-17-7-13-21(28)25(32,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,15,18,21,32H,7-8,13-14,16-17H2,(H,26,29,31)/t21-/m0/s1.

What are the key properties of 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?

1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione has a molecular weight of 433.51 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione is sourced from PubChem (CID 45107976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).